4-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidin-4-yl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid

C22H23FN4O4 — CID 25002841

IUPAC4-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidin-4-yl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(NCc1ccc(F)cc1)c1cc(NC(=O)C23CCC(C(=O)O)(CC2)CC3)ncn1
InChIInChI=1S/C22H23FN4O4/c23-15-3-1-14(2-4-15)12-24-18(28)16-11-17(26-13-25-16)27-19(29)21-5-8-22(9-6-21,10-7-21)20(30)31/h1-4,11,13H,5-10,12H2,(H,24,28)(H,30,31)(H,25,26,27,29)
InChIKeyFIBONLCIDZXCSX-UHFFFAOYSA-N
MW426.45 g/mol
LogP2.91
Rot. Bonds6

About 4-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidin-4-yl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid

4-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidin-4-yl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 25002841) has the molecular formula C22H23FN4O4 and a molecular weight of 426.45 g/mol. Its IUPAC name is 4-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidin-4-yl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidin-4-yl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID25002841
Molecular FormulaC22H23FN4O4
Molecular Weight426.45 g/mol
Exact Mass426.17
IUPAC Name4-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidin-4-yl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(NCc1ccc(F)cc1)c1cc(NC(=O)C23CCC(C(=O)O)(CC2)CC3)ncn1
InChIInChI=1S/C22H23FN4O4/c23-15-3-1-14(2-4-15)12-24-18(28)16-11-17(26-13-25-16)27-19(29)21-5-8-22(9-6-21,10-7-21)20(30)31/h1-4,11,13H,5-10,12H2,(H,24,28)(H,30,31)(H,25,26,27,29)
InChIKeyFIBONLCIDZXCSX-UHFFFAOYSA-N
XLogP2.91
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidin-4-yl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(3-acetamidoanilino)-N-[(4-fluorophenyl)methyl]pyrimidine-4-carboxamide
CID 109348464
N-benzyl-6-(4-fluoroanilino)pyrimidine-4-carboxamide
CID 109346699
6-(2,6-difluoroanilino)-N-[(4-fluorophenyl)methyl]pyrimidine-4-carboxamide
CID 109348491
6-(2-fluoroanilino)-N-[(4-fluorophenyl)methyl]pyrimidine-4-carboxamide
CID 109348436
N-[(4-fluorophenyl)methyl]-6-(2,3,4-trifluoroanilino)pyrimidine-4-carboxamide
CID 109348490
N-[(4-fluorophenyl)methyl]-6-[(4-methoxyphenyl)methylamino]pyrimidine-4-carboxamide
CID 109348377
6-(2-chloroanilino)-N-[(4-fluorophenyl)methyl]pyrimidine-4-carboxamide
CID 109348438
N-[(4-fluorophenyl)methyl]-6-(3-methoxypropylamino)pyrimidine-4-carboxamide
CID 109343121
6-(3,4-dimethoxyanilino)-N-[(4-fluorophenyl)methyl]pyrimidine-4-carboxamide
CID 109348458
6-(3-chloro-4-methylanilino)-N-[(4-fluorophenyl)methyl]pyrimidine-4-carboxamide
CID 109348444
4-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 59462917
6-[(1,1-dioxothiolan-3-yl)amino]-N-[(4-fluorophenyl)methyl]pyrimidine-4-carboxamide
CID 109348391

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidin-4-yl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidin-4-yl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 25002841) is 4-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidin-4-yl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidin-4-yl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidin-4-yl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid is O=C(NCc1ccc(F)cc1)c1cc(NC(=O)C23CCC(C(=O)O)(CC2)CC3)ncn1.
What is the InChIKey of 4-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidin-4-yl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is FIBONLCIDZXCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O4/c23-15-3-1-14(2-4-15)12-24-18(28)16-11-17(26-13-25-16)27-19(29)21-5-8-22(9-6-21,10-7-21)20(30)31/h1-4,11,13H,5-10,12H2,(H,24,28)(H,30,31)(H,25,26,27,29).
What are the key properties of 4-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidin-4-yl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid?
4-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidin-4-yl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 426.45 g/mol, XLogP of 2.91, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidin-4-yl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 25002841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).